1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine

C22H24F5NO — CID 130203765

IUPAC1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine
SMILESCCC(N)c1cc(F)c(OCC2CCC(c3cc(F)c(F)c(F)c3)CC2)c(F)c1
InChIInChI=1S/C22H24F5NO/c1-2-20(28)15-9-18(25)22(19(26)10-15)29-11-12-3-5-13(6-4-12)14-7-16(23)21(27)17(24)8-14/h7-10,12-13,20H,2-6,11,28H2,1H3
InChIKeyJRDJOIQHUSRXBB-UHFFFAOYSA-N
MW413.43 g/mol
LogP6.14
Rot. Bonds6

About 1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine

1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine (PubChem CID 130203765) has the molecular formula C22H24F5NO and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine
PubChem CID130203765
Molecular FormulaC22H24F5NO
Molecular Weight413.43 g/mol
Exact Mass413.18
IUPAC Name1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine
SMILESCCC(N)c1cc(F)c(OCC2CCC(c3cc(F)c(F)c(F)c3)CC2)c(F)c1
InChIInChI=1S/C22H24F5NO/c1-2-20(28)15-9-18(25)22(19(26)10-15)29-11-12-3-5-13(6-4-12)14-7-16(23)21(27)17(24)8-14/h7-10,12-13,20H,2-6,11,28H2,1H3
InChIKeyJRDJOIQHUSRXBB-UHFFFAOYSA-N
XLogP6.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-difluoro-4-[[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]phenyl]propan-1-amine
CID 130203732
5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene
CID 130191401
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857
5-[4-[(2,6-difluorophenoxy)methyl]cyclohexyl]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene
CID 134560861
2-[[4-(3,5-difluorophenyl)cyclohexyl]methoxy]-1,3-difluoro-5-propylbenzene
CID 90411177
5-butyl-1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]benzene
CID 130191421
1,3-difluoro-2-[[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]methoxy]-5-pentylbenzene
CID 130191423
5-[(4-butyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)oxane;5-butyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene;5-[(2,6-difluoro-4-pentylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)oxane;1,3-difluoro-5-pentyl-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene;5-[(2,6-difluoro-4-propylphenoxy)methyl]-2-(3,4,5-trifluorophenyl)oxane;1,3-difluoro-5-propyl-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene;5-[(4-ethyl-2,6-difluorophenoxy)methyl]-2-(3,4,5-trifluorophenyl)oxane;5-ethyl-1,3-difluoro-2-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]benzene
CID 157138065
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
(1R)-1-[3-(cyclopropylmethoxy)phenyl]propan-1-amine;hydrochloride
CID 70655533
(1S)-1-(3-chloro-4-ethoxy-5-fluorophenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234568
1-[6-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]oxan-3-yl]propan-1-amine
CID 130203622

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine?
The IUPAC name of 1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine (CID 130203765) is 1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine.
What is the SMILES notation for 1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine?
The canonical SMILES for 1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine is CCC(N)c1cc(F)c(OCC2CCC(c3cc(F)c(F)c(F)c3)CC2)c(F)c1.
What is the InChIKey of 1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine?
The InChIKey is JRDJOIQHUSRXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5NO/c1-2-20(28)15-9-18(25)22(19(26)10-15)29-11-12-3-5-13(6-4-12)14-7-16(23)21(27)17(24)8-14/h7-10,12-13,20H,2-6,11,28H2,1H3.
What are the key properties of 1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine?
1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine has a molecular weight of 413.43 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[4-(3,4,5-trifluorophenyl)cyclohexyl]methoxy]phenyl]propan-1-amine is sourced from PubChem (CID 130203765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).